2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine

C21H23ClN4 — CID 112918090

IUPAC2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCCCc2ccccc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-14-20(23-13-5-8-17-6-3-2-4-7-17)26-21(25-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26)
InChIKeyQMQBDPVYROPWNP-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.10
Rot. Bonds8

About 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine

2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112918090) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112918090
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCCCc2ccccc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-14-20(23-13-5-8-17-6-3-2-4-7-17)26-21(25-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26)
InChIKeyQMQBDPVYROPWNP-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872700
6-methyl-4-N-(2-phenylethyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920056
6-methyl-4-N-pentyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924404
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920850
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
2-N-(4-chlorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920094
4-N-(2-methoxyethyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911380
2-N-(3-methoxypropyl)-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911933
2-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916089
4-N-benzyl-2-N-[2-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112915519
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112918090) is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine is Cc1cc(NCCCc2ccccc2)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is QMQBDPVYROPWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-16-14-20(23-13-5-8-17-6-3-2-4-7-17)26-21(25-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 366.90 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112918090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).